N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H21F3N6O3S — CID 171696552

About N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 171696552) has the molecular formula C17H21F3N6O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 171696552
• Molecular Formula: C17H21F3N6O3S
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.13
• IUPAC Name: N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nnc(N2CC3(CCC(CNc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N6OS.C2HF3O2/c1-11-19-20-14(23-11)21-9-15(10-21)4-3-12(8-22-15)7-18-13-16-5-2-6-17-13;3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-10H2,1H3,(H,16,17,18);(H,6,7)
• InChIKey: HCUQSRLOGRXRRI-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 171696552) is N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nnc(N2CC3(CCC(CNc4ncccn4)CO3)C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is HCUQSRLOGRXRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS.C2HF3O2/c1-11-19-20-14(23-11)21-9-15(10-21)4-3-12(8-22-15)7-18-13-16-5-2-6-17-13;3-2(4,5)1(6)7/h2,5-6,12H,3-4,7-10H2,1H3,(H,16,17,18);(H,6,7).

What are the key properties of N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 446.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).